Molecules最新文献_第5页

An Ab Initio Electronic Structure Investigation of the Ground and Excited States of ScH⁺, YH⁺, and LaH^. ScH+， YH+和LaH的基态和激发态的从头算电子结构研究。

IF 4.2 2区化学

Molecules Pub Date : 2025-06-02 DOI: 10.3390/molecules30112435

Isuru R Ariyarathna

{"title":"An Ab Initio Electronic Structure Investigation of the Ground and Excited States of ScH+, YH+, and LaH.","authors":"Isuru R Ariyarathna","doi":"10.3390/molecules30112435","DOIUrl":"10.3390/molecules30112435","url":null,"abstract":"Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large, correlation-consistent basis sets to investigate the excited states of the Sc atom and the spin-free and spin-orbit coupled potential energy profiles, energetics, spectroscopic constants, and electron populations of low-lying states of MH+ (M = Sc, Y, La). The core electron correlation effects, complete basis set effects, and spin-orbit coupling effects were also evaluated. The first four electronic states of all MH+ are 12Δ, 12Σ+, 12Π, and 22Σ+ with 1σ21δ1, 1σ22σ1, 1σ21π1, and 1σ23σ1 single-reference electron configurations, respectively. These states of MH+ can be represented by the M2+H- ionic structure. The ground states of ScH+, YH+, and LaH+ are 12Δ3/2, 12Σ+1/2, and 12Δ3/2 with 55.45, 60.54, and 62.34 kcal/mol bond energies, respectively. The core electron correlation was found to be vital for gaining accurate predictions on the ground and excited state properties of MH+. The spin-orbit coupling effects are minor for ScH+ but become substantial moving to YH+ and LaH+. Overall, the results of this work are in good agreement with the limited set of experimental findings of MH+ available in the literature and will be of use for future investigations. Furthermore, the theoretical approaches, findings, and trends reported here are expected to aid studies of similar species.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12156933/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285541","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Does Metal Matter: Comparing Photophysical Properties of Bis-Cyclometalated Alkynylphosphonium Au(III) and Pt(II) Complexes. 金属重要吗：比较双环金属化炔基磷Au（III）和Pt（II）配合物的光物理性质。

IF 4.2 2区化学

Molecules Pub Date : 2025-06-02 DOI: 10.3390/molecules30112434

Maksim Luginin, Aleksandra Paderina, Anastasia Sizova, Elena Tupikina, Elena Grachova

引用次数: 0

An Investigation of WO₃/V₂O₅/TiO₂ Catalysts: Effects of WO₃ on Morphology, Thermal Stability, and Activity for the Catalytic Oxidation of Dimethyl Sulfide. WO3/V2O5/TiO2催化剂的研究：WO3对催化氧化二甲基硫化物的形貌、热稳定性和活性的影响

IF 4.2 2区化学

Molecules Pub Date : 2025-06-02 DOI: 10.3390/molecules30112436

Gaytri Sharma, Endalkachew Sahle-Demessie, Catherine B Almquist

{"title":"An Investigation of WO3/V2O5/TiO2 Catalysts: Effects of WO3 on Morphology, Thermal Stability, and Activity for the Catalytic Oxidation of Dimethyl Sulfide.","authors":"Gaytri Sharma, Endalkachew Sahle-Demessie, Catherine B Almquist","doi":"10.3390/molecules30112436","DOIUrl":"10.3390/molecules30112436","url":null,"abstract":"WO3/V2O5/TiO2 (WxV5TiO2) catalysts were prepared via a wet incipient method with a V/Ti mass ratio = 0.05 and a W/Ti mass ratio varying from 0 to 0.10. The catalysts were calcined in air for 24 h at temperatures of 400 °C, 500 °C, 550 °C, and 600 °C. The presence of WO3 on WxV5TiO2 catalysts inhibits morphological and crystal structure transformations as the calcination temperature increases from 400 °C to 600 °C. The results of this study give evidence that the active component of the catalyst is V on anatase TiO2. Therefore, the incorporation of WO3 onto an anatase TiO2 support widens the temperature range at which the WO3/V2O5/TiO2 catalyst maintains the anatase crystal structure and, hence, the performance of the catalyst. The catalytic oxidation of dimethyl sulfide (DMS) was used as a probe reaction to evaluate catalytic activity. The results indicate that WO3/V2O5/TiO2 catalysts are capable of effectively oxidizing DMS at relatively low reaction temperatures (250 °C), even under conditions of an elevated DMS concentration in air (1.6 vol%).","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12155995/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Green and Efficient Synthetic Protocol for 1,3,5-Triazine Derivatives with Anticancer Potential Against Colorectal Cancer. 具有结肠癌抗癌潜力的1,3,5-三嗪类化合物的绿色高效合成方案。

IF 4.2 2区化学

Molecules Pub Date : 2025-06-02 DOI: 10.3390/molecules30112437

Julia Chrzan, Anna Karolina Drabczyk, Izabela Siemińska, Monika Baj-Krzyworzeka, Katarzyna Ewa Greber, Jolanta Jaśkowska, Damian Kułaga, Krzesimir Ciura

{"title":"Green and Efficient Synthetic Protocol for 1,3,5-Triazine Derivatives with Anticancer Potential Against Colorectal Cancer.","authors":"Julia Chrzan, Anna Karolina Drabczyk, Izabela Siemińska, Monika Baj-Krzyworzeka, Katarzyna Ewa Greber, Jolanta Jaśkowska, Damian Kułaga, Krzesimir Ciura","doi":"10.3390/molecules30112437","DOIUrl":"10.3390/molecules30112437","url":null,"abstract":"Colorectal cancer (CRC) remains a major global health challenge, necessitating the development of more effective and environmentally sustainable treatments. This study presents a novel green synthetic protocol for 1,3,5-triazine derivatives with anticancer potential, employing both microwave-assisted and ultrasound-assisted methods. The synthesis was optimized using 4-chloro-N-(2-chlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine as the key intermediate, with sodium carbonate, TBAB, and DMF providing optimal yields under microwave conditions. To enhance sustainability, a modified sonochemical method was also developed, enabling efficient synthesis in aqueous media with a minimal use of organic solvents. A series of nine morpholine-functionalized derivatives were synthesized and evaluated for cytotoxic activity against SW480 and SW620 colorectal cancer cell lines. Compound 11 demonstrated superior antiproliferative activity (IC₅₀ = 5.85 µM) compared to the reference drug 5-fluorouracil, while compound 5 showed promising dual-line activity. In silico ADME analysis supported the drug likeness of the synthesized compounds, and biomimetic chromatography analysis confirmed favorable physicochemical properties, including lipophilicity and membrane affinity. These results underscore the potential of the developed protocol to produce bioactive triazine derivatives through an efficient, scalable, and environmentally friendly process, offering a valuable strategy for future anticancer drug development.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12157728/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Development of 2,1,3-Benzothiadiazole-Based Room-Temperature Fluorescent Nematic Liquid Crystals. 2,1,3-苯并噻唑基室温荧光向列液晶的研制。

IF 4.2 2区化学

Molecules Pub Date : 2025-06-02 DOI: 10.3390/molecules30112438

Muhammad Suhail Bin Uzair, Yoshimichi Shimomura, Takuya Tanaka, Takashi Kajitani, Gen-Ichi Konishi

{"title":"Development of 2,1,3-Benzothiadiazole-Based Room-Temperature Fluorescent Nematic Liquid Crystals.","authors":"Muhammad Suhail Bin Uzair, Yoshimichi Shimomura, Takuya Tanaka, Takashi Kajitani, Gen-Ichi Konishi","doi":"10.3390/molecules30112438","DOIUrl":"10.3390/molecules30112438","url":null,"abstract":"Fluorescent liquid crystals (LCs) have attracted considerable interest owing to their unique combination of fluidity, anisotropy, and intrinsic emission. However, most reported fluorescent LCs exhibit high phase transition temperatures and/or smectic phases, limiting their practical applications. To address this, we designed and synthesized a series of 2,1,3-benzothiadiazole (BTD)-based fluorescent nematic liquid crystals incorporating donor (D) or acceptor (A) groups to form D-A-D or D-A-A structures. Most of the synthesized derivatives exhibited supercooled nematic phases at room temperature. They composed various functional groups, such as secondary alkylamine, branched alkyl chain, and trifluoroacetyl groups, which are rarely used in calamitic nematic LCs. Notably, dimethylamine- and carbonyl-substituted derivatives exhibited relatively high fluorescence quantum yields (Φfl) in both solid and mesophase states, demonstrating their potential as efficient fluorescent materials. Our findings underscore the versatility of BTD-based mesogenic skeletons for designing room-temperature fluorescent nematic LCs with various functional groups. These materials offer promising opportunities for next-generation display technologies, optical sensors, and photonic applications.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12155834/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285623","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

One-Pot Syntheses and Characterization of Group VI Carbonyl NHC Coordination Compounds. ⅵ基团羰基NHC配位化合物的一锅合成及表征。

IF 4.2 2区化学

Molecules Pub Date : 2025-06-02 DOI: 10.3390/molecules30112433

Zala Stopar, Evelin Gruden, Melita Tramšek, Gašper Tavčar

{"title":"One-Pot Syntheses and Characterization of Group VI Carbonyl NHC Coordination Compounds.","authors":"Zala Stopar, Evelin Gruden, Melita Tramšek, Gašper Tavčar","doi":"10.3390/molecules30112433","DOIUrl":"10.3390/molecules30112433","url":null,"abstract":"The reactions of N-heterocyclic carbenes (IMesNHC and IPrNHC) with transition metal carbonyls of group VI (Cr(CO)6, Mo(CO)6, and W(CO)6) were carried out in acetonitrile in simple one-pot syntheses and led to the formation of the coordination compounds IMesNHC-Cr(CO)5 (1a), IMesNHC-Mo(CO)5 (2a), IMesNHC-W(CO)5 (3a), IPrNHC-Cr(CO)5 (1b), IPrNHC-Mo(CO)5 (2b), and IPrNHC-W(CO)5 (3b). With the exception of 1b, the coordination compounds were formed selectively and in high yields. The method represents an effective and easy-to-perform alternative to the previously described methods for NHC-M(CO)5 (M = Cr, Mo, W). All prepared compounds were characterized by NMR and Raman spectroscopy. Compounds 1a, 2a, 3a, and 2b were also crystallized and structurally characterized by X-ray structure analysis. Finally, the structural features of all compounds were compared with DFT calculations of structurally optimized coordination compounds.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12155831/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Plant-Based Potential in Diabetes Management: In Vitro Antioxidant, Wound-Healing, and Enzyme Inhibitory Activities of Southern Algarve Species. 植物在糖尿病管理中的潜力：体外抗氧化，伤口愈合和酶抑制活性的南阿尔加维物种。

IF 4.2 2区化学

Molecules Pub Date : 2025-06-01 DOI: 10.3390/molecules30112432

Isabel S Carvalho, Cláudia Viegas, Marta Markiewicz, Agnieszka Galanty, Paweł Paśko, Lejsa Jakupović, Marijana Zovko Končić

{"title":"Plant-Based Potential in Diabetes Management: In Vitro Antioxidant, Wound-Healing, and Enzyme Inhibitory Activities of Southern Algarve Species.","authors":"Isabel S Carvalho, Cláudia Viegas, Marta Markiewicz, Agnieszka Galanty, Paweł Paśko, Lejsa Jakupović, Marijana Zovko Končić","doi":"10.3390/molecules30112432","DOIUrl":"10.3390/molecules30112432","url":null,"abstract":"Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder characterized by impaired glucose regulation. This study evaluated the antioxidant and antidiabetic potential of aqueous extracts from four plant species from the southern Algarve: Aristolochia baetica, Chelidonium majus, Dittrichia viscosa, and Lavandula viridis, using non-cellular in vitro assays. HPLC/PDA was used to identify active compounds. Antioxidant activity was assessed by using TAA, FRAP, RP, and DPPH assays; antidiabetic potential through α-glucosidase and α-amylase inhibition; and wound healing relevance through elastase, collagenase, and lipoxygenase inhibition. D. viscosa showed the highest antioxidant activity (FRAP: 1132.99 ± 19.54 mg TE/g dw; DPPH IC50 = 25.85 ± 0.75 μg/mL) and total phenolic/flavonoid content, with a diverse profile including caffeic and chlorogenic acids, isoquercetin, and quercetin. It also exhibited potent α-glucosidase inhibition (IC50 = 0.61 ± 0.06 mg/mL), outperforming acarbose. L. viridis had the highest total phenolic content (39.04 mg/g), while A. baetica demonstrated the strongest anti-elastase, anti-collagenase, and lipoxygenase activity, suggesting wound-healing potential. C. majus showed the weakest effects. A strong correlation was observed between phenolic content and antioxidant/antidiabetic activity. These findings support further in vivo studies on D. viscosa and A. baetica for potential use in T2DM management and diabetic wound healing.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12156109/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Synergistic Approach Using Photoacoustic Spectroscopy and AI-Based Image Analysis for Post-Harvest Quality Assessment of Conference Pears. 光声光谱与人工智能图像分析协同评价会议梨采后品质

IF 4.2 2区化学

Molecules Pub Date : 2025-06-01 DOI: 10.3390/molecules30112431

Mioara Petrus, Cristina Popa, Ana Maria Bratu, Vasile Bercu, Leonard Gebac, Delia-Mihaela Mihai, Ana-Cornelia Butcaru, Florin Stanica, Ruxandra Gogot

{"title":"A Synergistic Approach Using Photoacoustic Spectroscopy and AI-Based Image Analysis for Post-Harvest Quality Assessment of Conference Pears.","authors":"Mioara Petrus, Cristina Popa, Ana Maria Bratu, Vasile Bercu, Leonard Gebac, Delia-Mihaela Mihai, Ana-Cornelia Butcaru, Florin Stanica, Ruxandra Gogot","doi":"10.3390/molecules30112431","DOIUrl":"10.3390/molecules30112431","url":null,"abstract":"This study presents a non-invasive approach to monitoring post-harvest fruit quality by applying CO2 laser photoacoustic spectroscopy (CO2LPAS) to study the respiration of \"Conference\" pears from local and commercially stored (supermarket) sources. Concentrations of ethylene (C2H4), ethanol (C2H6O), and ammonia (NH3) were continuously monitored under shelf-life conditions. Our results reveal that ethylene emission peaks earlier in supermarket pears, likely due to post-harvest treatments, while ethanol accumulates over time, indicating fermentation-related deterioration. Significantly, ammonia levels increased during the late stages of senescence, suggesting its potential role as a novel biomarker for fruit degradation. The application of CO2LPAS enabled highly sensitive, real-time detection of trace gases without damaging the fruit, offering a powerful alternative to traditional monitoring methods. Additionally, artificial intelligence (AI) models, particularly convolutional neural networks (CNNs), were explored to enhance data interpretation, enabling early detection of ripening and spoilage patterns through volatile compound profiling. This study advances our understanding of post-harvest physiological processes and proposes new strategies for improving storage and distribution practices for climacteric fruits.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12156321/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Systematic Study of Lysine Succinylation in the Pathogenic Bacterium Vibrio harveyi in Aquatic Animals. 水生动物致病菌哈威氏弧菌赖氨酸琥珀酰化的系统研究。

IF 4.2 2区化学

Molecules Pub Date : 2025-05-31 DOI: 10.3390/molecules30112418

Shuai Yang, Peng Zhou, Weijie Zhang, Yujia Zhang, Haiwei Guo, Yingzhu Wei, Xiaoxin Wen, Jichang Jian, Na Wang, Huanying Pang

{"title":"A Systematic Study of Lysine Succinylation in the Pathogenic Bacterium Vibrio harveyi in Aquatic Animals.","authors":"Shuai Yang, Peng Zhou, Weijie Zhang, Yujia Zhang, Haiwei Guo, Yingzhu Wei, Xiaoxin Wen, Jichang Jian, Na Wang, Huanying Pang","doi":"10.3390/molecules30112418","DOIUrl":"10.3390/molecules30112418","url":null,"abstract":"Vibrio harveyi, a pathogenic vibrio, is ubiquitous and the most prevalent disease infecting tropical and subtropical mariculture animals in marine and estuarine environments. It presents a major risk to mariculture companies worldwide and can cause serious disease problems in aquaculture. Recent studies have shown that various pathogens employ post-translational modifications (PTMs) to regulate cellular processes. One of the major PTMs is lysine succinylation, which is widespread in eukaryotic and prokaryotic cells. Many basic biological functions of bacteria are associated with the regulation of lysine (K) succinylation (Ksuc). However, little is known about the role of lysine succinylation in V. harveyi pathogenesis. Here, we performed LC-MS/MS analysis of 1271 proteins from V. harveyi to identify 4252 Ksuc modification sites. The modification of S-ribosylhomocysteine lyase (LuxS) and transcription elongation factor GreA proteins by Ksuc was confirmed through immunoprecipitation combined with Western blot, further validating our proteomics results. Bioinformatics study revealed that the identified Ksuc proteins play roles in multiple cellular processes and vital metabolic pathways, including LuxS, biofilm exopolysaccharide biosynthesis protein EpsG, and the general secretory system (Sec systems), and are proteins that regulate bacterial virulence. Generally, this scientific study serves as the basis for additional research on the pathogenic nature of Ksuc in V. harveyi and reveals potential targets that would accelerate the manufacturing of attenuated vaccines.","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"30 11","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12155945/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144285555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Role of Lactoferrin in Combating Candida spp. Infections Through Regulation of Oxidative Stress, Immune Response, and Nutritional Support in Women and Newborns. 乳铁蛋白在女性和新生儿中通过氧化应激、免疫反应和营养支持对抗念珠菌感染中的作用。

IF 4.2 2区化学

Molecules Pub Date : 2025-05-31 DOI: 10.3390/molecules30112416

Anna Długosz, Joanna Wróblewska, Paweł Kołaczyk, Weronika Wróblewska

引用次数: 0